CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196396 (2539186)

Formula C₂₅H₂₁N₃O₄

MW 427.46

InChIKey RSFWXYBJCJZKNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 4.8049

PSA 74.94

MR 120.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.28705

PM7_Total_Energy_ev -5090.50138

PM7_Electronic_Energy_ev -43905.34935

PM7_Dipole_Debye 5.3104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 417.46

PM7_COSMO_Volue_cubic_ang 500.41

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.289003205128205

OPENEYE_Name [(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] naphthalene-1-carboxylate

SMILES c1ccc2c(c1)cccc2C(=O)ON=C(c3ccc4c(c3)OC(O4)(C)C)Cn5ccnc5

Canonical_SMILES O=C(c1cccc2c1cccc2)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1

InChI 1/C25H21N3O4/c1-25(2)30-22-11-10-18(14-23(22)31-25)21(15-28-13-12-26-16-28)27-32-24(29)20-9-5-7-17-6-3-4-8-19(17)20/h3-14,16H,15H2,1-2H3

InChI_3D 1S/C25H21N3O4/c1-25(2)30-22-11-10-18(14-23(22)31-25)21(15-28-13-12-26-16-28)27-32-24(29)20-9-5-7-17-6-3-4-8-19(17)20/h3-14,16H,15H2,1-2H3/b27-21+

AuxInfo 1/0/N:23,24,1,2,3,4,6,5,7,8,9,11,12,10,25,13,14,16,15,17,20,18,19,21,22,26,27,28,29,30,31,32/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;d11;;d4s6;d5s14;s8d10;d7s15;s9;s10d18;s16;s17;;s22;s22;s20;s11d13;w20;s12s13s25;d21;s18s22;s19s22;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-3.8465,8.0414,0;-3.8423,7.0357,0;-.3717,8.0538,0;-2.9807,8.5428,0;-2.9723,6.5316,0;-1.2448,8.5512,0;-.3688,7.0481,0;1.3628,5.0497,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-2.1094,8.0487,0;-2.1065,7.043,0;1.3629,4.0439,0;-1.239,6.5399,0;3.0988,5.0499,0;3.0989,4.0428,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-4.2802,8.2902,0;-4.275,6.7852,0;.0602,8.3057,0;-2.983,9.0428,0;-2.9702,6.0316,0;-1.247,9.0512,0;.0652,6.7998,0;.929,5.2984,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5196396

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196396.sdf

Formula	C₂₅H₂₁N₃O₄
MW	427.46
InChIKey	RSFWXYBJCJZKNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	4.8049
PSA	74.94
MR	120.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.28705
PM7_Total_Energy_ev	-5090.50138
PM7_Electronic_Energy_ev	-43905.34935
PM7_Dipole_Debye	5.3104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	417.46
PM7_COSMO_Volue_cubic_ang	500.41
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.289003205128205
OPENEYE_Name	[(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] naphthalene-1-carboxylate
SMILES	c1ccc2c(c1)cccc2C(=O)ON=C(c3ccc4c(c3)OC(O4)(C)C)Cn5ccnc5
Canonical_SMILES	O=C(c1cccc2c1cccc2)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1
InChI	1/C25H21N3O4/c1-25(2)30-22-11-10-18(14-23(22)31-25)21(15-28-13-12-26-16-28)27-32-24(29)20-9-5-7-17-6-3-4-8-19(17)20/h3-14,16H,15H2,1-2H3
InChI_3D	1S/C25H21N3O4/c1-25(2)30-22-11-10-18(14-23(22)31-25)21(15-28-13-12-26-16-28)27-32-24(29)20-9-5-7-17-6-3-4-8-19(17)20/h3-14,16H,15H2,1-2H3/b27-21+
AuxInfo	1/0/N:23,24,1,2,3,4,6,5,7,8,9,11,12,10,25,13,14,16,15,17,20,18,19,21,22,26,27,28,29,30,31,32/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;d11;;d4s6;d5s14;s8d10;d7s15;s9;s10d18;s16;s17;;s22;s22;s20;s11d13;w20;s12s13s25;d21;s18s22;s19s22;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-3.8465,8.0414,0;-3.8423,7.0357,0;-.3717,8.0538,0;-2.9807,8.5428,0;-2.9723,6.5316,0;-1.2448,8.5512,0;-.3688,7.0481,0;1.3628,5.0497,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-2.1094,8.0487,0;-2.1065,7.043,0;1.3629,4.0439,0;-1.239,6.5399,0;3.0988,5.0499,0;3.0989,4.0428,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-4.2802,8.2902,0;-4.275,6.7852,0;.0602,8.3057,0;-2.983,9.0428,0;-2.9702,6.0316,0;-1.247,9.0512,0;.0652,6.7998,0;.929,5.2984,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5196396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196396.sdf